导航

HEAS Data Platform · 材料科学计算数据库

LaPr5Cd2In

Alexandria ALEX

Alex-ID: agm005176355 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
LaPr5Cd2In
Alex-ID
agm005176355
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
598.05
ų
晶胞参数 a
8.7199
Å
晶胞参数 b
8.7199
Å
晶胞参数 c
9.9941
Å
α 角
115.87
°
β 角
115.87
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaPr5Cd2In
La
2.00 · 11.1%
Pr
10.00 · 55.6%
Cd
4.00 · 22.2%
In
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1963
eV/atom
形成能
-0.0680
eV/atom
校正后总能量
-68.1517
eV
原始总能量
-68.1517
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.9794
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

LaPr5In2 LaPr2Cd3 PrCd Pr

计算时间

2023-01-21 07:17:11.259200

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176355).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005176355
data_agm005176355
_cell_length_a     8.71990
_cell_length_b     8.71990
_cell_length_c     9.99409
_cell_angle_alpha  115.86503
_cell_angle_beta   115.86503
_cell_angle_gamma  90.00000
_cell_volume       598.05401
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.92817 0.42817 0.26230 1.00000
  Pr2 Pr 0.66588 0.16588 0.73770 1.00000
  Pr3 Pr 0.07183 0.57183 0.73770 1.00000
  Pr4 Pr 0.16588 0.07183 0.73770 1.00000
  Pr5 Pr 0.57183 0.66588 0.73770 1.00000
  Pr6 Pr 0.83412 0.92817 0.26230 1.00000
  Pr7 Pr 0.42817 0.33412 0.26230 1.00000
  Pr8 Pr 0.33412 0.83412 0.26230 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.10993 0.39007 0.00000 1.00000
  Cd2 Cd 0.60993 0.10993 0.00000 1.00000
  Cd3 Cd 0.39007 0.89007 1.00000 1.00000
  Cd4 Cd 0.89007 0.60993 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
获取直接链接